The Raman spectrum of the γ'-V₂O₅ polymorph: A combined experimental and DFT study

R. Baddour-Hadjean (1) , M.B. Smirnov (2) , V.Y. Kazimirov (3) , K.S. Smirnov (4) , J.-P. Pereira-Ramos (1)

1 ICMPE - Institut de Chimie et des Matériaux Paris-Est
2 NIF - V.A. Fock Institute of Physics
3 FLNP - Frank Laboratory of Neutron Physics [Dubna]
4 LASIRE - Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516

Structure and vibrational dynamics of γ′-V₂O₅ synthesized from a pristine γ-LiV₂O₅ sample via a chemical oxidation route was studied by means of Raman spectroscopy and quantum-chemical calculations. The calculations based on density functional theory reliably reproduce the experimental structure of the γ′-V₂O₅ lattice. The calculated Raman spectrum agrees remarkably well with the experimental one. Making use of the agreement, a complete assignment of Raman bands to vibrations of particular structural units is proposed. The comparison of Raman spectra and structural features of α-V₂O₅ and γ′-V₂O₅ polymorphs allowed establishing reliable ‘structure–spectrum’ correlations and identifying Raman peaks characteristic for different structural units.

Mots clés: DFT; vibrational states; Phonon spectrum; γ′-V2O5; intercalation material

Domaines: Chimie théorique et/ou physique

R. Baddour-Hadjean, M.B. Smirnov, V.Y. Kazimirov, K.S. Smirnov, J.-P. Pereira-Ramos. The Raman spectrum of the γ'-V₂O₅ polymorph: A combined experimental and DFT study. Journal of Raman Spectroscopy, 2015, 46, pp.406 - 412. ⟨10.1002/jrs.4660⟩. ⟨hal-01174461⟩